ACCESSION: MSBNK-MSSJ-MSJ02264
RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Cycloate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₂₁NOS
CH$EXACT_MASS: 215.13438
CH$SMILES: CCSC(=O)N(CC)C1CCCCC1
CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
CH$LINK: CAS 1134-23-2
CH$LINK: CHEMSPIDER 13698
CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14337

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053r-9000000000-55ea0f13a81f6765042d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0235 23 [C3H8-5H]+ 39.022925 0.001(14.72) CCC True
  41.0387 41 [C3H8-3H]+ 41.038575 0(3.03) CCC True
  44.0134 318 [C2H7N-H]+ 44.049476 0.036(819.67) NCC True
  55.0543 929 [C4H10-3H]+ 55.054227 0(1.32) CCCC True
  63.0266 513 [C2H6S+H]+ 63.026297 0(4.81) SCC True
  72.0445 484 [C3H7NO-H]+ 72.044391 0(1.51) O=CNCC True
  83.0856 999 [C6H12-H]+ 83.085529 0(0.85) C1CCCCC1 True
  88.0227 51 [C2H5NOS-3H]+ 87.985162 0.038(426.46) O=C(S)NC True
  106.0687 33 [C3H7NOS+H]+ 106.03211 0.037(344.96) O=C(S)NCC True
  134.064 156 [C5H11NOS+H]+ 134.063414 0.001(4.37) O=C(SCC)NCC True
  154.1235 46 [C9H17NO-H]+ 154.122638 0.001(5.59) O=CN(CC)C1CCCCC1 True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  33.0336 4.0921 41
  34.9952 6.9941 70
  39.0235 2.2628 23
  41.0387 4.1379 41
  44.0134 31.8141 318
  55.0543 92.9611 929
  63.0266 51.3639 513
  72.0445 48.4221 484
  83.0856 100 999
  88.0227 5.1132 51
  106.0687 3.3073 33
  134.064 15.6631 156
  154.1235 4.579 46
//